Local structures and transport properties of K ions in a hollandite superstructure KxMg(8 + x)/3Sb(16 − x)/3O16

Possible local structures of K ions in the tunnel of a hollandite superstructure KxMg(8 + x)/3Sb(16 − x)/3O16 (x ≈ 1.76) were presented, and the validity of the models was confirmed by the structure refinement using single-crystal X-ray diffraction data. Additional constraint conditions were introduced in refinements so that the average structure obtained from the refinement is consistent with assumed microscopic pictures. Joint-probability density functions were calculated for specific K ions concerning the hopping process between neighboring cavities, and converted to the one-particle potentials. Three types of the energy barrier for the hopping process were seen, which were uniformly reduced applying the anharmonic atomic displacement parameters.

Research highlights► Possible local structures of K ions in a hollandite superstructure were presented. ► Validity of the models was confirmed by the single-crystal X-ray diffraction study. ► Transport properties of K ions were investigated from structural parameters obtained. ► Three types of the energy barrier for the hopping process were seen.